Cyphenothrin_RR_CONF6_gas

Title:	Cyphenothrin_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420662
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF6_gas
O	-1.446428	1.739100	-1.085169
O	-1.149969	1.466664	1.113514
O	-1.408823	-3.290399	-1.063763
N	-4.142830	3.094521	0.521825
C	1.572257	2.942136	0.508155
C	1.803767	1.470979	0.640706
C	0.726742	1.962579	-0.295033
C	0.973535	3.700243	1.667402
C	2.548948	3.758715	-0.301574
C	2.990403	0.779645	0.073517
C	-0.683788	1.698377	0.034573
C	4.206084	0.778486	0.621426
C	4.540056	1.515426	1.882112
C	5.334474	0.007203	0.006473
C	-2.807685	1.387885	-0.942236
C	-3.011483	-0.054896	-0.521550
C	-3.525714	2.338303	-0.083542
C	-2.120079	-1.008780	-0.990579
C	-4.087246	-0.439853	0.266344
C	-2.283678	-2.338287	-0.630762
C	-4.262718	-1.777945	0.582305
C	-3.357892	-2.733556	0.150148
C	-0.076623	-3.134083	-0.808887
C	0.404721	-2.422162	0.284351
C	0.802531	-3.763249	-1.680179
C	1.773421	-2.344748	0.492276
C	2.167310	-3.680223	-1.454645
C	2.661303	-2.967248	-0.372041
H	1.410899	1.040268	1.559113
H	0.954689	1.928709	-1.354936
H	0.311785	3.092812	2.279675
H	1.774140	4.072798	2.309794
H	0.406869	4.564998	1.318007
H	2.957661	3.203812	-1.144796
H	2.067900	4.658715	-0.687760
H	3.390478	4.071889	0.319463
H	2.831311	0.203527	-0.832917
H	5.379516	2.196506	1.723451
H	3.703888	2.096649	2.266524
H	4.851629	0.820106	2.666099
H	6.172894	0.663226	-0.239855
H	5.721881	-0.742250	0.701860
H	5.028611	-0.505726	-0.904537
H	-3.217312	1.519835	-1.948574
H	-1.282492	-0.729661	-1.617983
H	-4.782433	0.295997	0.647982
H	-5.100803	-2.075006	1.198045
H	-3.473927	-3.775288	0.417597
H	-0.271787	-1.930482	0.971535
H	0.411524	-4.316211	-2.524146
H	2.147590	-1.787654	1.340535
H	2.847433	-4.174304	-2.136061
H	3.726849	-2.897704	-0.199577

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.355397
O1	C15	1.413083
O2	C11	1.197969
O3	C20	1.363590
O3	C23	1.365340
N4	C17	1.148550
C5	C9	1.508770
C5	C6	1.495149
C5	C8	1.508989
C5	C7	1.523003
C6	H29	1.087809
C6	C10	1.485850
C6	C7	1.509060
C7	H30	1.084666
C7	C11	1.472426
C8	H32	1.091986
C8	H33	1.091324
C8	H31	1.087090
C9	H36	1.091759
C9	H34	1.089030
C9	H35	1.091122
C10	C12	1.333449
C10	H37	1.085746
C12	C14	1.498769
C12	C13	1.497981
C13	H40	1.093244
C13	H39	1.088471
C13	H38	1.092582
C14	H42	1.093310
C14	H41	1.092699
C14	H43	1.089306
C15	H44	1.094496
C15	C16	1.516617
C15	C17	1.468406
C16	C19	1.387889
C16	C18	1.387258
C18	C20	1.387019
C18	H45	1.083095
C19	H46	1.081854
C19	C21	1.386042
C20	C22	1.385638
C21	C22	1.385158
C21	H47	1.081558
C22	H48	1.081757
C23	C25	1.388492
C23	C24	1.390573
C24	H49	1.082421
C24	C26	1.386566
C25	H50	1.082097
C25	C27	1.385778
C26	H51	1.081619
C26	C28	1.386681
C27	H52	1.082133
C27	C28	1.387225
C28	H53	1.081651

Total SCF energy

	Value	Units
Total Energy	-1210.07877371	Eh
Nuclear Repulsion	2598.42297128	Eh
Electronic Energy	-3808.50174499	Eh
One Electron Energy	-6807.86707595	Eh
Two Electron Energy	2999.36533096	Eh
Potential Energy	-2414.86058394	Eh
Kinetic Energy	1204.78181023	Eh
Virial Ratio	2.00439662
Dispersion correction	-0.030624283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.05913	-34.54757	1.51156
y	10.69860	-11.23929	-0.54069
z	6.58502	-7.27198	-0.68695
μ [Debye]			4.43837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07877371	Eh
Final Single Point Energy	-1210.10939799
Nuclear Repulsion	2598.42297128	Eh
Dispersion correction	-0.030624283	Eh

Report data

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